N-benzyl-2-methoxyaniline

• ChemBase ID: 29124
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: N(c1c(OC)cccc1)Cc1ccccc1
• Canonical SMILES: COc1ccccc1NCc1ccccc1
• InChI: InChI=1S/C14H15NO/c1-16-14-10-6-5-9-13(14)15-11-12-7-3-2-4-8-12/h2-10,15H,11H2,1H3
• InChIKey: OXCREIAATRYJNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-methoxyaniline
• IUPAC Traditional name: N-benzyl-2-methoxyaniline
• Synonyms: N-Benzyl-N-(2-methoxyphenyl)amine

Database IDs

• MDL Number: MFCD10687753
• PubChem SID: 160992431
• PubChem CID: 9813173

CALCULATED PROPERTIES

• Acid pKa: 19.04986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9880607
• LogD (pH = 7.4): 3.012505
• Log P: 3.0128257
• Molar Refractivity: 67.3276 cm^3
• Polarizability: 25.454845 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false